2-amino-5-sulfobenzoic acid

C7H7NO5S — CID 19151

IUPAC2-amino-5-sulfobenzoic acid
SMILESNc1ccc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)
InChIKeyMJNYPLCGWXFYPD-UHFFFAOYSA-N
MW217.20 g/mol
LogP0.21
Rot. Bonds2

About 2-amino-5-sulfobenzoic acid

2-amino-5-sulfobenzoic acid (PubChem CID 19151) has the molecular formula C7H7NO5S and a molecular weight of 217.20 g/mol. Its IUPAC name is 2-amino-5-sulfobenzoic acid.

Molecular Properties

Compound Name2-amino-5-sulfobenzoic acid
PubChem CID19151
Molecular FormulaC7H7NO5S
Molecular Weight217.20 g/mol
Exact Mass217.00
IUPAC Name2-amino-5-sulfobenzoic acid
SMILESNc1ccc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)
InChIKeyMJNYPLCGWXFYPD-UHFFFAOYSA-N
XLogP0.21
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-sulfobenzoic acid?
The IUPAC name of 2-amino-5-sulfobenzoic acid (CID 19151) is 2-amino-5-sulfobenzoic acid.
What is the SMILES notation for 2-amino-5-sulfobenzoic acid?
The canonical SMILES for 2-amino-5-sulfobenzoic acid is Nc1ccc(S(=O)(=O)O)cc1C(=O)O.
What is the InChIKey of 2-amino-5-sulfobenzoic acid?
The InChIKey is MJNYPLCGWXFYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13).
What are the key properties of 2-amino-5-sulfobenzoic acid?
2-amino-5-sulfobenzoic acid has a molecular weight of 217.20 g/mol, XLogP of 0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-sulfobenzoic acid is sourced from PubChem (CID 19151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).